UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-methylphenyl)-1H-pyrido[2,3-e][1,3,4]thiadiazine-3-carboxylic acid 4,4-dioxide 1-(4-methylphenyl)-1H-pyrido[2,3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.55 5.38 -68.33 0 7 -1 103 316.318 2 ↓
Lo Low (pH 4.5-6) 1.55 5.55 -77.69 1 7 0 104 317.326 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,4-dioxo-1-(p-tolyl)pyrido[2,3-e][1,3,4]thiadiazine-3-carboxamide 4,4-dioxo-1-(p-tolyl)pyrido[2,3-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.04 1.31 -16.91 2 7 0 106 316.342 2 ↓
Hi High (pH 8-9.5) 1.35 -0.19 -60.04 1 7 -1 110 315.334 2 ↓
Lo Low (pH 4.5-6) 1.04 1.61 -46.24 3 7 1 107 317.35 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.58 7.05 -13.87 0 7 0 89 393.852 4 ↓
Lo Low (pH 4.5-6) 3.58 7.35 -45.95 1 7 1 90 394.86 4 ↓

Parameters Provided:

ring.id = 503114
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 503114 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=503114&filter.purchasability=annotated

Embed Link to Results